6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate

C17H16ClNO2 — CID 2824419

IUPAC6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate
SMILESO=C(OC1CCCCc2cccnc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-9-7-13(8-10-14)17(20)21-15-6-2-1-4-12-5-3-11-19-16(12)15/h3,5,7-11,15H,1-2,4,6H2
InChIKeyCEUKOSAGSSSYKZ-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.36
Rot. Bonds2

About 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate

6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate (PubChem CID 2824419) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate
PubChem CID2824419
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate
SMILESO=C(OC1CCCCc2cccnc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-9-7-13(8-10-14)17(20)21-15-6-2-1-4-12-5-3-11-19-16(12)15/h3,5,7-11,15H,1-2,4,6H2
InChIKeyCEUKOSAGSSSYKZ-UHFFFAOYSA-N
XLogP4.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate?
The IUPAC name of 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate (CID 2824419) is 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate is O=C(OC1CCCCc2cccnc21)c1ccc(Cl)cc1.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate?
The InChIKey is CEUKOSAGSSSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-9-7-13(8-10-14)17(20)21-15-6-2-1-4-12-5-3-11-19-16(12)15/h3,5,7-11,15H,1-2,4,6H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate?
6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate has a molecular weight of 301.77 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate is sourced from PubChem (CID 2824419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).